@MOLECULE 102563 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8275 -0.7308 13.6241 S 1 noname 0.0445 2 O1 -3.4383 -2.1933 13.7506 O.2 1 noname -0.1921 3 O2 -1.6066 -0.5774 14.6312 O.2 1 noname -0.1921 4 C1 -2.2526 -0.4643 11.9393 C.3 1 noname 0.0704 5 C2 -4.0929 0.4847 14.0257 C.3 1 noname 0.0462 6 C3 -1.9630 1.0566 11.7219 C.3 1 noname -0.0207 7 C4 -1.1372 -1.5051 11.5986 C.3 1 noname -0.0207 8 C5 -0.5213 1.3660 11.2187 C.3 1 noname 0.0046 9 C6 -0.0596 -1.0109 10.5802 C.3 1 noname 0.0046 10 N1 -0.1359 0.3925 10.2035 N.3 1 noname -0.1299 11 C7 0.0717 0.7633 8.8847 C.2 1 noname -0.0103 12 C8 1.2364 0.4443 8.1091 C.2 1 noname -0.0315 13 C9 -0.9536 1.5176 8.2138 C.2 1 noname -0.0489 14 C10 1.3868 0.8569 6.7652 C.2 1 noname -0.0785 15 C11 2.4011 -0.2624 8.4206 C.2 1 noname -0.0340 16 C12 -0.8298 1.9559 6.8781 C.2 1 noname -0.0494 17 N2 2.5612 0.4167 6.2481 N.3 1 noname -0.0599 18 C13 0.3368 1.6264 6.1661 C.2 1 noname -0.0600 19 C14 3.1783 -0.2576 7.2619 C.2 1 noname -0.1172 20 C15 3.0721 0.5658 4.9449 C.2 1 noname 0.0455 21 N3 4.2472 -0.0495 4.5797 N.2 1 noname -0.2407 22 C16 2.4079 1.3338 3.9405 C.2 1 noname -0.0304 23 C17 4.7637 0.0804 3.3115 C.2 1 noname 0.0819 24 C18 2.9538 1.4686 2.6528 C.2 1 noname 0.0076 25 N4 4.1332 0.8359 2.3837 N.2 1 noname -0.2705 26 N5 5.9987 -0.3431 3.0737 N.3 1 noname -0.0674 27 C19 7.0703 0.5526 3.2682 C.3 1 noname 0.0144 28 C20 7.0594 1.2187 4.7010 C.3 1 noname -0.0348 29 C21 8.3137 -0.2757 2.8521 C.3 1 noname -0.0348 30 C22 8.4714 1.3732 5.3149 C.3 1 noname -0.0255 31 C23 9.0252 -0.8836 4.0979 C.3 1 noname -0.0255 32 C24 9.3490 0.0929 5.2751 C.3 1 noname 0.0542 33 O3 10.7197 0.4600 5.2221 O.3 1 noname -0.3930 34 H1 -2.8918 -0.6288 11.0719 H 1 noname 0.0500 35 H2 -4.1830 0.5713 15.1085 H 1 noname 0.0426 36 H3 -3.8144 1.4513 13.6058 H 1 noname 0.0426 37 H4 -5.0475 0.1677 13.6058 H 1 noname 0.0426 38 H5 -2.6297 1.3747 10.9204 H 1 noname 0.0295 39 H6 -2.0366 1.5172 12.7071 H 1 noname 0.0295 40 H7 -0.6010 -1.6757 12.5321 H 1 noname 0.0295 41 H8 -1.6488 -2.3315 11.1052 H 1 noname 0.0295 42 H9 -0.5450 2.3283 10.7072 H 1 noname 0.0435 43 H10 0.1645 1.2080 12.0510 H 1 noname 0.0435 44 H11 0.9065 -1.0969 11.0775 H 1 noname 0.0435 45 H12 -0.2412 -1.5433 9.6465 H 1 noname 0.0435 46 H13 -1.8715 1.7701 8.7448 H 1 noname 0.0639 47 H14 2.6527 -0.7245 9.3752 H 1 noname 0.0643 48 H15 -1.6207 2.5382 6.4052 H 1 noname 0.0623 49 H16 0.4283 1.9719 5.1364 H 1 noname 0.0642 50 H17 4.1566 -0.7274 7.1601 H 1 noname 0.0796 51 H18 1.4622 1.8286 4.1618 H 1 noname 0.0675 52 H19 2.4690 2.0562 1.8732 H 1 noname 0.0841 53 H20 6.1169 -1.2962 2.7613 H 1 noname 0.1315 54 H21 6.9403 1.4071 2.6040 H 1 noname 0.0469 55 H22 6.6873 2.2340 4.5645 H 1 noname 0.0283 56 H23 6.5297 0.5275 5.3566 H 1 noname 0.0283 57 H24 7.9405 -1.1166 2.2675 H 1 noname 0.0283 58 H25 9.0165 0.4285 2.4069 H 1 noname 0.0283 59 H26 8.9845 2.1009 4.6862 H 1 noname 0.0293 60 H27 8.3082 1.5849 6.3716 H 1 noname 0.0293 61 H28 8.3148 -1.6012 4.5084 H 1 noname 0.0293 62 H29 9.9944 -1.2238 3.7333 H 1 noname 0.0293 63 H30 9.2149 -0.4383 6.2174 H 1 noname 0.0600 64 H31 11.0612 0.5514 6.1146 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 16 18 1 21 17 20 1 22 17 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 27 26 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 32 30 1 36 31 32 1 37 32 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 13 46 1 51 15 47 1 52 16 48 1 53 18 49 1 54 19 50 1 55 22 51 1 56 24 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1